N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 485690
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)13-11-16(27-22-13)19(25)20-18-17-14(23(3)21-18)5-4-6-15(17)24-7-9-26-10-8-24/h4-6,11-12H,7-10H2,1-3H3,(H,20,21,25)
• InChIKey: IANBYFDZZOVSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.603033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6552644
• LogD (pH = 7.4): 2.652731
• Log P: 2.6553082
• 摩尔折射率: 115.7516 cm^3
• 极化性: 38.928146 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4